4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C11H10F2N4O3S — CID 43350600

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2nccn2C(F)F)c1C(=O)O
InChIInChI=1S/C11H10F2N4O3S/c1-5-7(9(18)19)8(16-11(20)15-5)21-4-6-14-2-3-17(6)10(12)13/h2-3,10H,4H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyFLMFJWZBQLVMKJ-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.66
Rot. Bonds5

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350600) has the molecular formula C11H10F2N4O3S and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350600
Molecular FormulaC11H10F2N4O3S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2nccn2C(F)F)c1C(=O)O
InChIInChI=1S/C11H10F2N4O3S/c1-5-7(9(18)19)8(16-11(20)15-5)21-4-6-14-2-3-17(6)10(12)13/h2-3,10H,4H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyFLMFJWZBQLVMKJ-UHFFFAOYSA-N
XLogP1.66
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350600) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2nccn2C(F)F)c1C(=O)O.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is FLMFJWZBQLVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3S/c1-5-7(9(18)19)8(16-11(20)15-5)21-4-6-14-2-3-17(6)10(12)13/h2-3,10H,4H2,1H3,(H,18,19)(H,15,16,20).
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 316.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).